HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 8.718 | 12.036 | 12.296 | 65.50 | 86.43 | 78.22 | - | - | Download CIF |
| MACE | P-1 (2) | 8.651 | 11.785 | 12.236 | 64.38 | 87.04 | 78.12 | -753.725 eV | 0.73% | Download CIF |
| MACE-OFF | P-1 (2) | 8.442 | 12.077 | 12.095 | 64.63 | 85.74 | 77.42 | -80033.802 kJ/mol | 1.08% | Download CIF |
| UMA Best | P-1 (2) | 8.722 | 12.050 | 12.303 | 65.49 | 86.40 | 78.21 | -750.400 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.520 | 11.484 | 12.384 | 68.47 | 85.00 | 74.71 | -753.442 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.386 | 11.856 | 12.123 | 65.94 | 81.93 | 75.91 | -80033.810 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.671 | 11.830 | 12.293 | 65.97 | 83.55 | 77.73 | -750.319 eV | 0.73% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.